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Compile Data Set for Download or QSAR

Found 5000 hits with Last Name = 'kim' and Initial = 'c'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50059414
PNG
(2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyri...)
Show SMILES CCOC(=O)c1c(C)nc(-c2ccccc2)c(C(=O)OCc2ccc(cc2)[N+]([O-])=O)c1C#Cc1ccccc1
Show InChI InChI=1S/C31H26N2O6/c1-3-38-30(34)27-21(2)32-29(24-12-8-5-9-13-24)28(26(27)19-16-22-10-6-4-7-11-22)31(35)39-20-23-14-17-25(18-15-23)33(36)37/h4-15,17-18,26,35H,3,20H2,1-2H3/b31-28-
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 0.00300n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity at cloned human adenosine A3 receptor expressed in HEK-293 cells was determined using [125I]-AB-MECA as radioligand

J Med Chem 41: 2835-45 (1998)


Article DOI: 10.1021/jm980094b
BindingDB Entry DOI: 10.7270/Q25Q4V7D
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM50049553
PNG
(CHEMBL2177428)
Show SMILES CC(C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C23H28F4N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)
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 0.0200n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of N-arachidonoyl dopamine-induced activation by FLIPR assay

Bioorg Med Chem Lett 25: 2326-30 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.024
BindingDB Entry DOI: 10.7270/Q2Z60QSC
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM729
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2S)-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1 |r|
Show InChI InChI=1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
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 0.0310 -62.4 4n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...

J Med Chem 43: 1094-108 (2000)


Article DOI: 10.1021/jm990336n
BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM85776
PNG
(CAS_393594 | CHEMBL89852 | MRS1191 | NSC_393594)
Show SMILES CCOC(=O)C1C(C#Cc2ccccc2)C(C(=O)OCc2ccccc2)=C(N=C1C)c1ccccc1 |c:27,29|
Show InChI InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26-27H,3,21H2,1-2H3
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 0.0310n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity at cloned human adenosine A3 receptor expressed in HEK-293 cells was determined using [125I]-AB-MECA as radioligand

J Med Chem 41: 2835-45 (1998)


Article DOI: 10.1021/jm980094b
BindingDB Entry DOI: 10.7270/Q25Q4V7D
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM176555
PNG
(US9120756, 17)
Show SMILES C[C@H](C(=O)NCc1cc(nn1-c1cccc(Cl)c1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C24H28ClFN4O3S/c1-15(16-9-10-21(20(26)11-16)29-34(5,32)33)23(31)27-14-19-13-22(24(2,3)4)28-30(19)18-8-6-7-17(25)12-18/h6-13,15,29H,14H2,1-5H3,(H,27,31)/t15-/m0/s1
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 0.0400n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of NADA-induced intracellular calcium level preincubated with cells ...

Bioorg Med Chem Lett 27: 4383-4388 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.020
BindingDB Entry DOI: 10.7270/Q2CF9SPD
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM50450981
PNG
(CHEMBL4215829)
Show SMILES C[C@H](C(=O)NCc1cc(nn1-c1ccc(F)c(Cl)c1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1 |r|
Show InChI InChI=1S/C24H27ClF2N4O3S/c1-14(15-6-9-21(20(27)10-15)30-35(5,33)34)23(32)28-13-17-12-22(24(2,3)4)29-31(17)16-7-8-19(26)18(25)11-16/h6-12,14,30H,13H2,1-5H3,(H,28,32)/t14-/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 6 ...

Bioorg Med Chem Lett 27: 4383-4388 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.020
BindingDB Entry DOI: 10.7270/Q2CF9SPD
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM50088020
PNG
(CHEMBL3427109)
Show SMILES CC1CCN(CC1)c1nc(ccc1CNC(=O)C(c1cccc(C)c1)c1ccc(NS(C)(=O)=O)c(F)c1)C(F)(F)F
Show InChI InChI=1S/C29H32F4N4O3S/c1-18-11-13-37(14-12-18)27-22(8-10-25(35-27)29(31,32)33)17-34-28(38)26(20-6-4-5-19(2)15-20)21-7-9-24(23(30)16-21)36-41(3,39)40/h4-10,15-16,18,26,36H,11-14,17H2,1-3H3,(H,34,38)
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 0.100n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay

Bioorg Med Chem Lett 25: 2326-30 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.024
BindingDB Entry DOI: 10.7270/Q2Z60QSC
More data for this
Ligand-Target Pair
Cytidine deaminase


(Mus musculus)		BDBM50367349
PNG
(CHEMBL604436)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)N1C=NC2C1N=CNCC2O |r,c:11,16|
Show InChI InChI=1S/C11H18N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-11,16-19H,1-2H2,(H,12,13)/t5?,6-,7?,8-,9-,10?,11?/m1/s1
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 0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibitory constant for mouse kidney cytidine deaminase

J Med Chem 29: 1374-80 (1986)


BindingDB Entry DOI: 10.7270/Q26T0N69
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50284986
PNG
(CHEMBL55197 | [(R)-1-((S)-1-{(2R,3S)-3-[((S)-2-Ben...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C37H46N4O7/c1-24(2)31(40-36(44)46-22-27-16-10-6-11-17-27)34(42)38-21-30-33(48-30)29(20-26-14-8-5-9-15-26)39-35(43)32(25(3)4)41-37(45)47-23-28-18-12-7-13-19-28/h5-19,24-25,29-33H,20-23H2,1-4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)/t29-,30-,31-,32+,33+/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition activity against HIV-1 protease

Bioorg Med Chem Lett 5: 1843-1848 (1995)


Article DOI: 10.1016/0960-894X(95)00306-E
BindingDB Entry DOI: 10.7270/Q2KW5G0J
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM50256547
PNG
(CHEMBL4104073)
Show SMILES CCC1CCN(CC1)c1nc(ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1)C(C)(C)C
Show InChI InChI=1S/C27H39FN4O3S/c1-7-19-12-14-32(15-13-19)25-21(9-11-24(30-25)27(3,4)5)17-29-26(33)18(2)20-8-10-23(22(28)16-20)31-36(6,34)35/h8-11,16,18-19,31H,7,12-15,17H2,1-6H3,(H,29,33)
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 0.100n/an/an/an/an/an/an/an/a



Laboratory of Medicinal Chemistry, Research Institute of Pharmaceutical Sciences, College of Pharmacy, Seoul National University, Seoul 08826, Republic of Korea.

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed...

Bioorg Med Chem 25: 2451-2462 (2017)


Article DOI: 10.1016/j.bmc.2017.03.004
BindingDB Entry DOI: 10.7270/Q2BZ68HP
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM176555
PNG
(US9120756, 17)
Show SMILES C[C@H](C(=O)NCc1cc(nn1-c1cccc(Cl)c1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C24H28ClFN4O3S/c1-15(16-9-10-21(20(26)11-16)29-34(5,32)33)23(31)27-14-19-13-22(24(2,3)4)28-30(19)18-8-6-7-17(25)12-18/h6-13,15,29H,14H2,1-5H3,(H,27,31)/t15-/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 6 ...

Bioorg Med Chem Lett 27: 4383-4388 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.020
BindingDB Entry DOI: 10.7270/Q2CF9SPD
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))		BDBM176555
PNG
(US9120756, 17)
Show SMILES C[C@H](C(=O)NCc1cc(nn1-c1cccc(Cl)c1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C24H28ClFN4O3S/c1-15(16-9-10-21(20(26)11-16)29-34(5,32)33)23(31)27-14-19-13-22(24(2,3)4)28-30(19)18-8-6-7-17(25)12-18/h6-13,15,29H,14H2,1-5H3,(H,27,31)/t15-/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 6 mi...

Bioorg Med Chem Lett 27: 4383-4388 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.020
BindingDB Entry DOI: 10.7270/Q2CF9SPD
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))		BDBM50275762
PNG
(CHEMBL4125690)
Show SMILES CC(C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1cc(F)c(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C23H27F5N4O3S/c1-13-6-8-32(9-7-13)21-15(4-5-19(30-21)23(26,27)28)12-29-22(33)14(2)16-10-17(24)20(18(25)11-16)31-36(3,34)35/h4-5,10-11,13-14,31H,6-9,12H2,1-3H3,(H,29,33)
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 0.100n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat TRPV1 expressed in HEK293 cells assessed as reduction in capsaicin-induced Ca2+ flux preincubated for 3 mins f...

Bioorg Med Chem Lett 28: 2539-2542 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.043
BindingDB Entry DOI: 10.7270/Q2MP55RX
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM50463472
PNG
(CHEMBL4242293)
Show SMILES CC1CCN(CC1)c1nc(ccc1CNC(=O)Cc1cc(Cl)c(N)c(Cl)c1)C(F)(F)F
Show InChI InChI=1S/C21H23Cl2F3N4O/c1-12-4-6-30(7-5-12)20-14(2-3-17(29-20)21(24,25)26)11-28-18(31)10-13-8-15(22)19(27)16(23)9-13/h2-3,8-9,12H,4-7,10-11,27H2,1H3,(H,28,31)
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 0.100n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as reduction in NADA-induced intracellular calcium level preincubated with cells...

Bioorg Med Chem 26: 4509-4517 (2018)


Article DOI: 10.1016/j.bmc.2018.07.040
BindingDB Entry DOI: 10.7270/Q2348P1P
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))		BDBM176564
PNG
(US9120756, 26)
Show SMILES C[C@H](C(=O)NCc1cc(nn1-c1cccc(Cl)c1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C21H19ClF4N4O3S/c1-12(13-6-7-18(17(23)8-13)29-34(2,32)33)20(31)27-11-16-10-19(21(24,25)26)28-30(16)15-5-3-4-14(22)9-15/h3-10,12,29H,11H2,1-2H3,(H,27,31)/t12-/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 6 mi...

Bioorg Med Chem Lett 27: 4383-4388 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.020
BindingDB Entry DOI: 10.7270/Q2CF9SPD
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM176564
PNG
(US9120756, 26)
Show SMILES C[C@H](C(=O)NCc1cc(nn1-c1cccc(Cl)c1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C21H19ClF4N4O3S/c1-12(13-6-7-18(17(23)8-13)29-34(2,32)33)20(31)27-11-16-10-19(21(24,25)26)28-30(16)15-5-3-4-14(22)9-15/h3-10,12,29H,11H2,1-2H3,(H,27,31)/t12-/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of NADA-induced intracellular calcium level preincubated with cells ...

Bioorg Med Chem Lett 27: 4383-4388 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.020
BindingDB Entry DOI: 10.7270/Q2CF9SPD
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM176564
PNG
(US9120756, 26)
Show SMILES C[C@H](C(=O)NCc1cc(nn1-c1cccc(Cl)c1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C21H19ClF4N4O3S/c1-12(13-6-7-18(17(23)8-13)29-34(2,32)33)20(31)27-11-16-10-19(21(24,25)26)28-30(16)15-5-3-4-14(22)9-15/h3-10,12,29H,11H2,1-2H3,(H,27,31)/t12-/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 6 ...

Bioorg Med Chem Lett 27: 4383-4388 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.020
BindingDB Entry DOI: 10.7270/Q2CF9SPD
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50053927
PNG
(7-Methyl-2-phenyl-4-((E)-styryl)-1,4-dihydro-quino...)
Show SMILES CCOC(=O)C1C(\C=C\c2ccccc2)c2cc(C(=O)OCC)c(C)cc2N=C1c1ccccc1 |c:29|
Show InChI InChI=1S/C30H29NO4/c1-4-34-29(32)24-19-25-23(17-16-21-12-8-6-9-13-21)27(30(33)35-5-2)28(22-14-10-7-11-15-22)31-26(25)18-20(24)3/h6-19,23,27H,4-5H2,1-3H3/b17-16+
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 0.110n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
In vitro binding affinity at human Adenosine A3 receptor from HEK-293 cells by [125I]-AB-MECA displacement.

J Med Chem 39: 4142-8 (1996)


Article DOI: 10.1021/jm960482i
BindingDB Entry DOI: 10.7270/Q2FQ9VQ2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50288943
PNG
(CHEMBL154519 | Quinoline-2-carboxylic acid {(R)-1-...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H51N5O6S/c1-38(2,3)42-37(47)33-21-27-15-8-9-16-28(27)22-43(33)23-34(44)31(20-25-12-6-5-7-13-25)40-36(46)32(24-50(4,48)49)41-35(45)30-19-18-26-14-10-11-17-29(26)39-30/h5-7,10-14,17-19,27-28,31-34,44H,8-9,15-16,20-24H2,1-4H3,(H,40,46)(H,41,45)(H,42,47)/t27-,28+,31-,32-,33-,34+/m0/s1
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 0.113n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.

Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [514-612]


(Human immunodeficiency virus type 2)		BDBM729
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2S)-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1 |r|
Show InChI InChI=1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
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 0.130 -58.7 10n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...

J Med Chem 43: 1094-108 (2000)


Article DOI: 10.1021/jm990336n
BindingDB Entry DOI: 10.7270/Q2BZ647F
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50288941
PNG
((3S,4aS,8aS)-2-((2R,3S)-2-Hydroxy-3-{(R)-2-[2-(5-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1nccc2c(O)cccc12)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C41H57N5O7S/c1-40(2,3)45-38(50)33-22-27-15-10-11-16-28(27)24-46(33)25-35(48)32(21-26-13-8-7-9-14-26)43-39(51)37(41(4,5)54(6,52)53)44-36(49)23-31-29-17-12-18-34(47)30(29)19-20-42-31/h7-9,12-14,17-20,27-28,32-33,35,37,47-48H,10-11,15-16,21-25H2,1-6H3,(H,43,51)(H,44,49)(H,45,50)/t27-,28+,32-,33-,35+,37+/m0/s1
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 0.151n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.

Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50288942
PNG
(CHEMBL154692 | {(R)-1-[(1S,2R)-1-Benzyl-3-((3S,4aS...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C38H56N4O7S/c1-37(2,3)41-34(44)31-22-28-19-13-14-20-29(28)23-42(31)24-32(43)30(21-26-15-9-7-10-16-26)39-35(45)33(38(4,5)50(6,47)48)40-36(46)49-25-27-17-11-8-12-18-27/h7-12,15-18,28-33,43H,13-14,19-25H2,1-6H3,(H,39,45)(H,40,46)(H,41,44)/t28-,29+,30-,31-,32+,33+/m0/s1
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 0.162n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.

Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50288939
PNG
(CHEMBL345187 | Quinoline-2-carboxylic acid {(R)-1-...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C40H55N5O6S/c1-39(2,3)44-37(48)33-23-28-17-10-11-18-29(28)24-45(33)25-34(46)32(22-26-14-8-7-9-15-26)42-38(49)35(40(4,5)52(6,50)51)43-36(47)31-21-20-27-16-12-13-19-30(27)41-31/h7-9,12-16,19-21,28-29,32-35,46H,10-11,17-18,22-25H2,1-6H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,32-,33-,34+,35+/m0/s1
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 0.172n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.

Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM50398494
PNG
(CHEMBL2177429)
Show SMILES C[C@H](C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 |r|
Show InChI InChI=1S/C23H28F4N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)/t15-/m0/s1
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 0.200n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced intracellular calcium level preincubated for 6...

Bioorg Med Chem 26: 4509-4517 (2018)


Article DOI: 10.1016/j.bmc.2018.07.040
BindingDB Entry DOI: 10.7270/Q2348P1P
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM50275762
PNG
(CHEMBL4125690)
Show SMILES CC(C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1cc(F)c(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C23H27F5N4O3S/c1-13-6-8-32(9-7-13)21-15(4-5-19(30-21)23(26,27)28)12-29-22(33)14(2)16-10-17(24)20(18(25)11-16)31-36(3,34)35/h4-5,10-11,13-14,31H,6-9,12H2,1-3H3,(H,29,33)
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 0.200n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced Ca2+ flux after 15 mins by fluo-4-...

Bioorg Med Chem Lett 28: 2539-2542 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.043
BindingDB Entry DOI: 10.7270/Q2MP55RX
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM50088020
PNG
(CHEMBL3427109)
Show SMILES CC1CCN(CC1)c1nc(ccc1CNC(=O)C(c1cccc(C)c1)c1ccc(NS(C)(=O)=O)c(F)c1)C(F)(F)F
Show InChI InChI=1S/C29H32F4N4O3S/c1-18-11-13-37(14-12-18)27-22(8-10-25(35-27)29(31,32)33)17-34-28(38)26(20-6-4-5-19(2)15-20)21-7-9-24(23(30)16-21)36-41(3,39)40/h4-10,15-16,18,26,36H,11-14,17H2,1-3H3,(H,34,38)
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 0.25n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of N-arachidonoyl dopamine-induced activation by FLIPR assay

Bioorg Med Chem Lett 25: 2326-30 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.024
BindingDB Entry DOI: 10.7270/Q2Z60QSC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B


(Homo sapiens (Human))		BDBM50166121
PNG
(CHEMBL3797480)
Show SMILES CCCCC(=O)Nc1ccc2NC(=O)\C(=C3/Nc4ccccc4/C/3=N\O)c2c1
Show InChI InChI=1S/C21H20N4O3/c1-2-3-8-17(26)22-12-9-10-16-14(11-12)18(21(27)24-16)20-19(25-28)13-6-4-5-7-15(13)23-20/h4-7,9-11,23,28H,2-3,8H2,1H3,(H,22,26)(H,24,27)/b20-18-,25-19+
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 0.260n/an/an/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by Lineweaver-Burk plot analysis in presence of...

Bioorg Med Chem Lett 26: 2719-23 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.111
BindingDB Entry DOI: 10.7270/Q2N29ZTZ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM176562
PNG
(US9120756, 24)
Show SMILES CC(C(=O)NCc1cc(nn1-c1cccc(Cl)c1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C21H19ClF4N4O3S/c1-12(13-6-7-18(17(23)8-13)29-34(2,32)33)20(31)27-11-16-10-19(21(24,25)26)28-30(16)15-5-3-4-14(22)9-15/h3-10,12,29H,11H2,1-2H3,(H,27,31)
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 0.300n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 6 ...

Bioorg Med Chem Lett 27: 4383-4388 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.020
BindingDB Entry DOI: 10.7270/Q2CF9SPD
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM50049553
PNG
(CHEMBL2177428)
Show SMILES CC(C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C23H28F4N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)
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 0.300n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation by FLIPR assay

Bioorg Med Chem Lett 25: 2326-30 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.024
BindingDB Entry DOI: 10.7270/Q2Z60QSC
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM50463472
PNG
(CHEMBL4242293)
Show SMILES CC1CCN(CC1)c1nc(ccc1CNC(=O)Cc1cc(Cl)c(N)c(Cl)c1)C(F)(F)F
Show InChI InChI=1S/C21H23Cl2F3N4O/c1-12-4-6-30(7-5-12)20-14(2-3-17(29-20)21(24,25)26)11-28-18(31)10-13-8-15(22)19(27)16(23)9-13/h2-3,8-9,12H,4-7,10-11,27H2,1H3,(H,28,31)
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 0.300n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced intracellular calcium level preincubated for 6...

Bioorg Med Chem 26: 4509-4517 (2018)


Article DOI: 10.1016/j.bmc.2018.07.040
BindingDB Entry DOI: 10.7270/Q2348P1P
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM50398494
PNG
(CHEMBL2177429)
Show SMILES C[C@H](C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 |r|
Show InChI InChI=1S/C23H28F4N4O3S/c1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34/h4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32)/t15-/m0/s1
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 0.300n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128266
BindingDB Entry DOI: 10.7270/Q2CV4NG9
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM176555
PNG
(US9120756, 17)
Show SMILES C[C@H](C(=O)NCc1cc(nn1-c1cccc(Cl)c1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C24H28ClFN4O3S/c1-15(16-9-10-21(20(26)11-16)29-34(5,32)33)23(31)27-14-19-13-22(24(2,3)4)28-30(19)18-8-6-7-17(25)12-18/h6-13,15,29H,14H2,1-5H3,(H,27,31)/t15-/m0/s1
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 0.300n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128266
BindingDB Entry DOI: 10.7270/Q2CV4NG9
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM176561
PNG
(US9120756, 23)
Show SMILES C[C@H](C(=O)NCc1cc(nn1-c1ccc(Cl)cc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C21H19ClF4N4O3S/c1-12(13-3-8-18(17(23)9-13)29-34(2,32)33)20(31)27-11-16-10-19(21(24,25)26)28-30(16)15-6-4-14(22)5-7-15/h3-10,12,29H,11H2,1-2H3,(H,27,31)/t12-/m0/s1
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 0.300n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 6 ...

Bioorg Med Chem Lett 27: 4383-4388 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.020
BindingDB Entry DOI: 10.7270/Q2CF9SPD
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM50256581
PNG
(CHEMBL4078240)
Show SMILES CC(C(=O)NCc1ccc(nc1-c1ccc(F)cc1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C26H29F2N3O3S/c1-16(18-8-12-22(21(28)14-18)31-35(5,33)34)25(32)29-15-19-9-13-23(26(2,3)4)30-24(19)17-6-10-20(27)11-7-17/h6-14,16,31H,15H2,1-5H3,(H,29,32)
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 0.300n/an/an/an/an/an/an/an/a



Laboratory of Medicinal Chemistry, Research Institute of Pharmaceutical Sciences, College of Pharmacy, Seoul National University, Seoul 08826, Republic of Korea.

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed...

Bioorg Med Chem 25: 2451-2462 (2017)


Article DOI: 10.1016/j.bmc.2017.03.004
BindingDB Entry DOI: 10.7270/Q2BZ68HP
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM50256546
PNG
(CHEMBL4105672)
Show SMILES CC(C(=O)NCc1ccc(nc1N1CCC(Cc2ccccc2)CC1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C32H41FN4O3S/c1-22(25-11-13-28(27(33)20-25)36-41(5,39)40)31(38)34-21-26-12-14-29(32(2,3)4)35-30(26)37-17-15-24(16-18-37)19-23-9-7-6-8-10-23/h6-14,20,22,24,36H,15-19,21H2,1-5H3,(H,34,38)
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 0.300n/an/an/an/an/an/an/an/a



Laboratory of Medicinal Chemistry, Research Institute of Pharmaceutical Sciences, College of Pharmacy, Seoul National University, Seoul 08826, Republic of Korea.

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed...

Bioorg Med Chem 25: 2451-2462 (2017)


Article DOI: 10.1016/j.bmc.2017.03.004
BindingDB Entry DOI: 10.7270/Q2BZ68HP
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM176554
PNG
(US9120756, 16)
Show SMILES CC(C(=O)NCc1cc(nn1-c1cccc(Cl)c1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C24H28ClFN4O3S/c1-15(16-9-10-21(20(26)11-16)29-34(5,32)33)23(31)27-14-19-13-22(24(2,3)4)28-30(19)18-8-6-7-17(25)12-18/h6-13,15,29H,14H2,1-5H3,(H,27,31)
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 0.300n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 6 ...

Bioorg Med Chem Lett 27: 4383-4388 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.020
BindingDB Entry DOI: 10.7270/Q2CF9SPD
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM176564
PNG
(US9120756, 26)
Show SMILES C[C@H](C(=O)NCc1cc(nn1-c1cccc(Cl)c1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C21H19ClF4N4O3S/c1-12(13-6-7-18(17(23)8-13)29-34(2,32)33)20(31)27-11-16-10-19(21(24,25)26)28-30(16)15-5-3-4-14(22)9-15/h3-10,12,29H,11H2,1-2H3,(H,27,31)/t12-/m0/s1
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 0.300n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method

Citation and Details

Article DOI: 10.1016/j.bmcl.2021.128266
BindingDB Entry DOI: 10.7270/Q2CV4NG9
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM50275818
PNG
(CHEMBL4129132)
Show SMILES COc1cc(cc(F)c1NS(C)(=O)=O)C(C)C(=O)NCc1ccc(nc1N1CCC(C)CC1)C(F)(F)F
Show InChI InChI=1S/C24H30F4N4O4S/c1-14-7-9-32(10-8-14)22-16(5-6-20(30-22)24(26,27)28)13-29-23(33)15(2)17-11-18(25)21(19(12-17)36-3)31-37(4,34)35/h5-6,11-12,14-15,31H,7-10,13H2,1-4H3,(H,29,33)
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 0.300n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced Ca2+ flux after 15 mins by fluo-4-...

Bioorg Med Chem Lett 28: 2539-2542 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.043
BindingDB Entry DOI: 10.7270/Q2MP55RX
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50065757
PNG
((S)-N-(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c...)
Show SMILES C[C@H](C(=O)Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1)c1ccccc1
Show InChI InChI=1S/C22H16ClN5O2/c1-13(14-6-3-2-4-7-14)21(29)26-22-24-17-10-9-15(23)12-16(17)20-25-19(27-28(20)22)18-8-5-11-30-18/h2-13H,1H3,(H,24,26,29)/t13-/m0/s1
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 0.362n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity at cloned human adenosine A3 receptor expressed in HEK-293 cells was determined using [125I]-AB-MECA as radioligand

J Med Chem 41: 2835-45 (1998)


Article DOI: 10.1021/jm980094b
BindingDB Entry DOI: 10.7270/Q25Q4V7D
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50069294
PNG
((S)-3-[4-(carbohydrazonamidol)-phenyl]-N-cyclopent...)
Show SMILES CN(C1CCCC1)C(=O)[C@H](Cc1ccc(cc1)C(N)=NN)NS(=O)(=O)c1ccc2ccccc2c1 |w:19.21|
Show InChI InChI=1S/C26H31N5O3S/c1-31(22-8-4-5-9-22)26(32)24(16-18-10-12-20(13-11-18)25(27)29-28)30-35(33,34)23-15-14-19-6-2-3-7-21(19)17-23/h2-3,6-7,10-15,17,22,24,30H,4-5,8-9,16,28H2,1H3,(H2,27,29)/t24-/m0/s1
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 0.380n/an/an/an/an/an/an/an/a



Biotech Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards human thrombin

Bioorg Med Chem Lett 8: 2563-8 (1999)


BindingDB Entry DOI: 10.7270/Q20Z72FK
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM176559
PNG
(US9120756, 21)
Show SMILES CC(C(=O)NCc1cc(nn1-c1ccc(Cl)cc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C21H19ClF4N4O3S/c1-12(13-3-8-18(17(23)9-13)29-34(2,32)33)20(31)27-11-16-10-19(21(24,25)26)28-30(16)15-6-4-14(22)5-7-15/h3-10,12,29H,11H2,1-2H3,(H,27,31)
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 0.400n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 6 ...

Bioorg Med Chem Lett 27: 4383-4388 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.020
BindingDB Entry DOI: 10.7270/Q2CF9SPD
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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 0.452n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.

Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50065774
PNG
((R)-N-(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c...)
Show SMILES C[C@@H](C(=O)Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1)c1ccccc1
Show InChI InChI=1S/C22H16ClN5O2/c1-13(14-6-3-2-4-7-14)21(29)26-22-24-17-10-9-15(23)12-16(17)20-25-19(27-28(20)22)18-8-5-11-30-18/h2-13H,1H3,(H,24,26,29)/t13-/m1/s1
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 0.468n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity at cloned human adenosine A3 receptor expressed in HEK-293 cells was determined using [125I]-AB-MECA as radioligand

J Med Chem 41: 2835-45 (1998)


Article DOI: 10.1021/jm980094b
BindingDB Entry DOI: 10.7270/Q25Q4V7D
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM176556
PNG
(US9120756, 18)
Show SMILES CC(C(=O)NCc1cc(nn1-c1ccc(F)c(Cl)c1)C(C)(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
Show InChI InChI=1S/C24H27ClF2N4O3S/c1-14(15-6-9-21(20(27)10-15)30-35(5,33)34)23(32)28-13-17-12-22(24(2,3)4)29-31(17)16-7-8-19(26)18(25)11-16/h6-12,14,30H,13H2,1-5H3,(H,28,32)
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 0.5n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 6 ...

Bioorg Med Chem Lett 27: 4383-4388 (2017)


Article DOI: 10.1016/j.bmcl.2017.08.020
BindingDB Entry DOI: 10.7270/Q2CF9SPD
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM50256552
PNG
(CHEMBL4102090)
Show SMILES CCCCCCOc1cc(ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1)C(C)(C)C
Show InChI InChI=1S/C27H39FN2O4S/c1-7-8-9-10-15-34-25-17-22(27(3,4)5)13-11-21(25)18-29-26(31)19(2)20-12-14-24(23(28)16-20)30-35(6,32)33/h11-14,16-17,19,30H,7-10,15,18H2,1-6H3,(H,29,31)
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 0.5n/an/an/an/an/an/an/an/a



Laboratory of Medicinal Chemistry, Research Institute of Pharmaceutical Sciences, College of Pharmacy, Seoul National University, Seoul 08826, Republic of Korea.

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed...

Bioorg Med Chem 25: 2451-2462 (2017)


Article DOI: 10.1016/j.bmc.2017.03.004
BindingDB Entry DOI: 10.7270/Q2BZ68HP
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM50151114
PNG
(CHEMBL3770682)
Show SMILES C[C@H](C(=O)NCc1ccc(nc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1)C(F)(F)F)c1ccc(NS(C)(=O)=O)c(F)c1 |r|
Show InChI InChI=1S/C30H28F4N4O5S2/c1-20(22-13-15-26(25(31)17-22)37-44(2,40)41)29(39)35-18-23-14-16-27(30(32,33)34)36-28(23)38(19-21-9-5-3-6-10-21)45(42,43)24-11-7-4-8-12-24/h3-17,20,37H,18-19H2,1-2H3,(H,35,39)/t20-/m0/s1
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 0.540n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by scintillation counting analysis

Bioorg Med Chem 24: 1231-40 (2016)


Article DOI: 10.1016/j.bmc.2016.01.051
BindingDB Entry DOI: 10.7270/Q25D8TP7
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM9294
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C39H53N5O4/c1-25(2)35(42-36(46)31-20-19-27-15-11-12-18-30(27)40-31)38(48)41-32(21-26-13-7-6-8-14-26)34(45)24-44-23-29-17-10-9-16-28(29)22-33(44)37(47)43-39(3,4)5/h6-8,11-15,18-20,25,28-29,32-35,45H,9-10,16-17,21-24H2,1-5H3,(H,41,48)(H,42,46)(H,43,47)/t28-,29+,32-,33-,34+,35-/m0/s1
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 0.550n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.

Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50053924
PNG
(3,6-Dichloro-2-(2-isopropoxy-4-methyl-phenyl)-chro...)
Show SMILES CC(C)Oc1cc(C)ccc1-c1oc2ccc(Cl)cc2c(=O)c1Cl
Show InChI InChI=1S/C19H16Cl2O3/c1-10(2)23-16-8-11(3)4-6-13(16)19-17(21)18(22)14-9-12(20)5-7-15(14)24-19/h4-10H,1-3H3
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 0.560n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
In vitro binding affinity at human Adenosine A3 receptor from HEK-293 cells by [125I]-AB-MECA displacement.

J Med Chem 39: 4142-8 (1996)


Article DOI: 10.1021/jm960482i
BindingDB Entry DOI: 10.7270/Q2FQ9VQ2
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50065756
PNG
(CHEMBL317580 | N-(9-Chloro-2-furan-2-yl-[1,2,4]tri...)
Show SMILES Clc1ccc2nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(nc3c2c1)-c1ccco1
Show InChI InChI=1S/C27H18ClN5O2/c28-19-13-14-21-20(16-19)25-30-24(22-12-7-15-35-22)32-33(25)27(29-21)31-26(34)23(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16,23H,(H,29,31,34)
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 0.586n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity at cloned human adenosine A3 receptor expressed in HEK-293 cells was determined using [125I]-AB-MECA as radioligand

J Med Chem 41: 2835-45 (1998)


Article DOI: 10.1021/jm980094b
BindingDB Entry DOI: 10.7270/Q25Q4V7D
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))		BDBM50256624
PNG
(CHEMBL4070760)
Show SMILES CC(C)COc1nc(ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1)C(C)(C)C
Show InChI InChI=1S/C24H34FN3O4S/c1-15(2)14-32-23-18(9-11-21(27-23)24(4,5)6)13-26-22(29)16(3)17-8-10-20(19(25)12-17)28-33(7,30)31/h8-12,15-16,28H,13-14H2,1-7H3,(H,26,29)
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 0.600n/an/an/an/an/an/an/an/a



Laboratory of Medicinal Chemistry, Research Institute of Pharmaceutical Sciences, College of Pharmacy, Seoul National University, Seoul 08826, Republic of Korea.

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed...

Bioorg Med Chem 25: 2451-2462 (2017)


Article DOI: 10.1016/j.bmc.2017.03.004
BindingDB Entry DOI: 10.7270/Q2BZ68HP
More data for this
Ligand-Target Pair
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